SCHEMBL3594046

SCHEMBL3594046

Cc1cc(C(F)(F)F)c(-c2nc(-c3cc(O)c(O)c([N+](=O)[O-])c3)no2)c(-c2ccccc2)n1

nearest known ligand 0.47

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
COMT P21964 1/20 0.46
NPC1 O15118 4/20 0.42
RAB9A P51151 4/20 0.42
MAPT P10636 4/20 0.42
HPGD P15428 2/20 0.42
NFKB1 P19838 1/20 0.42
NFKB2 Q00653 1/20 0.42
RELA Q04206 1/20 0.42
S1PR1 P21453 3/20 0.42
CRHBP P24387 1/20 0.40
CRHR2 Q13324 1/20 0.40
MAPK1 P28482 2/20 0.39
LMNA P02545 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
S1PR3 Q99500 1/20 0.39
TP53 P04637 3/20 0.39
GAA P10253 1/20 0.39

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL3584383 0.94 COMT (0.50) COMTNPC1RAB9AMAPTHPGD
SCHEMBL3593101 0.88 COMT (0.49) COMTNPC1RAB9AMAPTHPGD
SCHEMBL3589859 0.86 CRHBP (0.40) COMTNPC1RAB9AMAPTHPGD
SCHEMBL3589326 0.86 CRHBP (0.41) COMTNPC1RAB9AMAPTHPGD
SCHEMBL1447379 0.86 COMT (0.49) COMTNPC1RAB9AMAPTHPGD
SCHEMBL3588239 0.85 CRHBP (0.40) COMTNPC1RAB9AMAPTHPGD
SCHEMBL3579401 0.85 CRHBP (0.40) COMTNPC1RAB9AMAPTHPGD
SCHEMBL3588597 0.84 CRHBP (0.40) COMTNPC1RAB9AMAPTHPGD
SCHEMBL1447164 0.84 CRHBP (0.40) COMTNPC1RAB9AMAPTHPGD
SCHEMBL3584295 0.83 CRHBP (0.42) COMTNPC1RAB9AMAPTHPGD

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 10 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US claimed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US claimed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US claimed
US-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
EP-2027091-B1 NEW PHARMACEUTICAL COMPOUNDS BIAL PORTELA & CA SA (PT) 2016-01-06 EP disclosed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US disclosed
US-8536203-B2 Pharmaceutical compounds BIAL-PORTELA & CA, S.A. (PT) 2013-09-17 US disclosed
EP-2617713-A1 New Pharmaceutical Compounds BIAL - Portela & Ca., S.A. (PT) 2013-07-24 EP disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 US disclosed
CN-101248064-A Nitrocatechol derivatives as COMT inhibitors PORTELA & CA SA (PT) 2008-08-20 CN disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 COMT 10/4885NPC1 90/4885RAB9A 2812/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 COMT 10/4885NPC1 90/4885RAB9A 2812/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.